« first day (1383 days earlier)      last day (37 days later) » 

8:50 AM
0
Q: How to convert all structure coordinates in .traj file sapreate .txt file (e.g. POSCAR formate files)?

Rubi Agrawali have use ACAT code for generate the structures. from acat.build.ordering import SymmetricSlabOrderingGenerator as SSOG from ase.build import fcc110 from ase.io import read from ase.visualize import view atoms = fcc110('Ni', (4, 4, 4), vacuum=5.) atoms.center(axis=2) ssog = SSOG(atoms, elements=...

 

« first day (1383 days earlier)      last day (37 days later) »